ArticleACS applied materials & interfaces2023
Phase Quantification of Heterogeneous Surfaces Using DFT-Simulated Valence Band Photoemission Spectra.
Article in ACS applied materials & interfaces, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- Insights into photocatalytic reduction activities of different well-defined single bulk crystal TiORSC advances · 2026Article
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Abstract
Quantifying the crystallographic phases present at a surface is an important challenge in fields such as functional materials and surface science. X-ray photoelectron spectroscopy (XPS) is routinely employed in surface characterization to identify and quantify chemical species through core line analysis. Valence band (VB) spectra contain characteristic but complex features that provide information on the electronic density of states (DoS) and thus can be understood theoretically using density functional theory (DFT). Here, we present a method of fitting experimental photoemission spectra with DFT models for quantitative analysis of heterogeneous systems, specifically mapping the anatase to rutile ratio across the surface of mixed-phase TiO
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